extrDrugMACCSComplete: Calculate the MACCS Molecular Fingerprints (in Complete...

Description Usage Arguments Details Value Author(s) See Also Examples

Description

Calculate the MACCS Molecular Fingerprints (in Complete Format)

Usage

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extrDrugMACCSComplete(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

The popular 166 bit MACCS keys described by MDL.

Value

An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.

Author(s)

Min-feng Zhu <wind2zhu@163.com>, Nan Xiao <http://r2s.name>

See Also

extrDrugMACCS

Examples

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smi = system.file('vignettedata/test.smi', package = 'BioMedR')
mol = readMolFromSmi(smi, type = 'mol')
fp  = extrDrugMACCSComplete(mol)
dim(fp)

wind22zhu/BioMedR documentation built on Oct. 21, 2019, 12:51 p.m.